5-chloro-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-methyl-1-benzothiophene-2-sulfonamide

• ChemBase编号: 861396
• 分子式: C21H21ClN4O3S3
• 平均质量: 509.06444
• 单一同位素质量: 508.04643123
• SMILES: c1(S(=O)(=O)NCCc2n(c(nn2)SC)c2ccc(cc2)OC)sc2c(c1C)cc(cc2)Cl
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNS(=O)(=O)c1sc2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C21H21ClN4O3S3/c1-13-17-12-14(22)4-9-18(17)31-20(13)32(27,28)23-11-10-19-24-25-21(30-3)26(19)15-5-7-16(29-2)8-6-15/h4-9,12,23H,10-11H2,1-3H3
• InChIKey: CGAUTSMRWMDPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-methyl-1-benzothiophene-2-sulfonamide
• IUPAC传统名: 5-chloro-N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-3-methyl-1-benzothiophene-2-sulfonamide
• 别名: 5-chloro-N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-3-methyl-1-benzothiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.021265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9544563
• LogD (pH = 7.4): 4.9455175
• Log P: 4.9546003
• 摩尔折射率: 140.9576 cm^3
• 极化性: 52.351135 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.83
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5